440656 -OEChem-10221916163D 45 46 0 1 0 0 0 0 0999 V2000 2.3986 0.5804 -1.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 1.2885 -0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -0.6408 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -1.5037 -1.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 -1.9269 -1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -2.1174 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0685 0.7225 2.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3892 -2.2230 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7313 0.3064 0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 1.9205 1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 3.2942 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 0.2958 -0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3415 -1.0766 -0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6915 -1.7155 -0.4076 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1901 -1.2055 0.9455 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7621 -0.6987 -1.0684 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7917 0.1945 0.8101 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6882 -0.9885 0.6154 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8042 1.1252 0.0952 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5364 0.1341 0.0176 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3655 0.2916 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 1.4503 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4232 2.4927 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 0.5865 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -1.8370 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -2.6813 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3641 -1.1883 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -1.0200 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7419 0.1285 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -0.8158 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 1.2841 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 -0.1412 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 1.3034 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 0.0391 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 2.2108 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 2.4113 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 3.0070 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -0.7693 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 -2.3004 -2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 -1.7555 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 1.4901 1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 -2.1158 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2384 1.0258 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4563 2.8866 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 2.8314 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 15 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 41 1 0 0 0 0 8 18 1 0 0 0 0 8 42 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 440656 > 0.8 > 2 13 38 43 46 37 7 32 30 36 33 29 4 8 44 6 19 42 28 20 26 3 18 24 10 25 34 12 23 9 14 27 35 45 22 17 21 41 11 31 1 39 5 40 15 16 > 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 6.4 > 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 14 15 16 17 19 rings 6 2 12 13 18 20 22 rings > 23 > 10 > 0 > 0 > 0 > 0 > 1 > 1 > 0006B95000000002 > 63.3624 > 106.713 > 10498660 4 11959724979981628707 11405975 8 18411141299071395667 12107183 9 18048032965529272393 12633257 1 18337112246172126537 13224815 77 18334857238075874119 13533116 47 18040155119625119651 13583140 156 18041261202204698999 13675066 3 18272087171476440303 14289901 80 18271247217638697535 14341114 176 18410575063436234032 14866123 147 16393245782088906774 15210252 30 12607401143877941450 17492 89 18411422834056978711 1813 80 16877947148320773285 18186145 218 18336829697337534423 19050596 39 18408320020827229605 19078846 21 18262239889793485132 19862831 5 10015862089489527343 20715895 44 18053663582251445329 21033648 29 17416386681003348946 21065198 57 18411704244787865399 21065199 12 18343581832724855395 21503847 285 18413113853281064492 21756936 100 17839455932564650204 21859007 373 17532635851197185109 23503953 91 18411414020888763769 23557571 272 14619938473756203189 23559900 14 18270973361765197863 2838139 119 15049736500466770248 312423 11 18409175427941342863 474 4 18409165545379876048 5104073 3 18336273405253244579 5374978 207 18341897385459043587 6823239 73 18270978885625858070 7097593 13 18335412427092203462 9709674 26 18335146439688570931 9841814 1 18187645778507289890 > 408.77 11.13 2.6 1.34 7.14 1.01 -0.24 -0.51 -3.55 -1.81 0.17 -1.03 -0.14 -0.48 > 837.945 > 230.2 > 2 5 10 $$$$